2-fluoro-N-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

• ChemBase编号: 565600
• 分子式: C15H16FN3O3
• 平均质量: 305.3042432
• 单一同位素质量: 305.11756961
• SMILES: n1c(noc1CCNC(=O)c1c(F)cccc1)C1COCC1
• Canonical SMILES: O=C(c1ccccc1F)NCCc1onc(n1)C1COCC1
• InChI: InChI=1S/C15H16FN3O3/c16-12-4-2-1-3-11(12)15(20)17-7-5-13-18-14(19-22-13)10-6-8-21-9-10/h1-4,10H,5-9H2,(H,17,20)
• InChIKey: XETHBPVCEQEOKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• IUPAC传统名: 2-fluoro-N-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• 别名: 2-fluoro-N-{2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.260243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5788262
• LogD (pH = 7.4): 1.5788257
• Log P: 1.5788262
• 摩尔折射率: 78.1247 cm^3
• 极化性: 28.604652 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.84
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5